| PySCF: the Python‐based simulations of chemistry framework Q Sun, TC Berkelbach, NS Blunt, GH Booth, S Guo, Z Li, J Liu, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 8 (1), e1340, 2018 | 1522 | 2018 |
| Recent developments in the PySCF program package Q Sun, X Zhang, S Banerjee, P Bao, M Barbry, NS Blunt, NA Bogdanov, ... The Journal of chemical physics 153 (2), 2020 | 800 | 2020 |
| OpenFermion: the electronic structure package for quantum computers JR McClean, NC Rubin, KJ Sung, ID Kivlichan, X Bonet-Monroig, Y Cao, ... Quantum Science and Technology 5 (3), 034014, 2020 | 536 | 2020 |
| Quantum embedding theories Q Sun, GKL Chan Accounts of chemical research 49 (12), 2705-2712, 2016 | 291 | 2016 |
| Towards the solution of the many-electron problem in real materials: Equation of state of the hydrogen chain with state-of-the-art many-body methods M Motta, DM Ceperley, GKL Chan, JA Gomez, E Gull, S Guo, ... Physical Review X 7 (3), 031059, 2017 | 274 | 2017 |
| Libcint: An efficient general integral library for g aussian basis functions Q Sun Journal of computational chemistry 36 (22), 1664-1671, 2015 | 257 | 2015 |
| Gaussian-based coupled-cluster theory for the ground-state and band structure of solids J McClain, Q Sun, GKL Chan, TC Berkelbach Journal of chemical theory and computation 13 (3), 1209-1218, 2017 | 255 | 2017 |
| A practical guide to density matrix embedding theory in quantum chemistry S Wouters, CA Jiménez-Hoyos, Q Sun, GKL Chan Journal of chemical theory and computation 12 (6), 2706-2719, 2016 | 240 | 2016 |
| Automated construction of molecular active spaces from atomic valence orbitals ER Sayfutyarova, Q Sun, GKL Chan, G Knizia Journal of chemical theory and computation 13 (9), 4063-4078, 2017 | 199 | 2017 |
| N-Electron Valence State Perturbation Theory Based on a Density Matrix Renormalization Group Reference Function, with Applications to the Chromium Dimer and a Trimer … S Guo, MA Watson, W Hu, Q Sun, GKL Chan Journal of chemical theory and computation 12 (4), 1583-1591, 2016 | 188 | 2016 |
| BDF: A relativistic electronic structure program package Y Zhang, B Suo, Z Wang, N Zhang, Z Li, Y Lei, W Zou, J Gao, D Peng, ... The Journal of Chemical Physics 152 (6), 2020 | 118 | 2020 |
| Stochastic multiconfigurational self-consistent field theory RE Thomas, Q Sun, A Alavi, GH Booth Journal of chemical theory and computation 11 (11), 5316-5325, 2015 | 118 | 2015 |
| A general second order complete active space self-consistent-field solver for large-scale systems Q Sun, J Yang, GKL Chan Chemical Physics Letters 683, 291-299, 2017 | 113 | 2017 |
| Gaussian and plane-wave mixed density fitting for periodic systems Q Sun, TC Berkelbach, JD McClain, GK Chan The Journal of chemical physics 147 (16), 2017 | 96 | 2017 |
| Electronic landscape of the P-cluster of nitrogenase as revealed through many-electron quantum wavefunction simulations Z Li, S Guo, Q Sun, GKL Chan Nature chemistry 11 (11), 1026-1033, 2019 | 94 | 2019 |
| Alchemy: A quantum chemistry dataset for benchmarking ai models G Chen, P Chen, CY Hsieh, CK Lee, B Liao, R Liao, W Liu, J Qiu, Q Sun, ... arXiv preprint arXiv:1906.09427, 2019 | 85 | 2019 |
| ET; Sun, C.; Sun, S Q Sun, X Zhang, S Banerjee, P Bao, M Barbry, NS Blunt, NA Bogdanov, ... N, 0 | 81 | |
| Comparison of restricted, unrestricted, inverse, and dual kinetic balances for four-component relativistic calculations Q Sun, W Liu, W Kutzelnigg Theoretical Chemistry Accounts 129, 423-436, 2011 | 74 | 2011 |
| Exact two-component relativistic theory for nuclear magnetic resonance parameters Q Sun, W Liu, Y Xiao, L Cheng The Journal of chemical physics 131 (8), 2009 | 69 | 2009 |
| Exact two-component relativistic theory for NMR parameters: General formulation and pilot application Q Sun, Y Xiao, W Liu The Journal of Chemical Physics 137 (17), 2012 | 59 | 2012 |
Garnet Kin-Lic ChanDivision of Chemistry and Chemical Engineering, California Institute of TechnologyVerified email at caltech.edu
